N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 722825
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H22N6O/c1-26(12-16-10-18(24-22-16)14-6-7-14)21(28)19-11-17(23-25-19)13-27-9-8-15-4-2-3-5-20(15)27/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ROMDGJKKIYCWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6614833
• LogD (pH = 7.4): 2.658727
• Log P: 2.6616445
• Molar Refractivity: 108.8394 cm^3
• Polarizability: 41.331356 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -3.03
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 6