4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-ethylpiperidine

• ChemBase ID: 401240
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: n1(c(nnc1C1CCN(CC1)CC)CN1CCCC1)C1CC1
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H29N5/c1-2-20-11-7-14(8-12-20)17-19-18-16(22(17)15-5-6-15)13-21-9-3-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: VDEFLLQPRZCIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-ethylpiperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylpiperidine
• Synonyms: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-ethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6626089
• LogD (pH = 7.4): -0.5502486
• Log P: 0.97042394
• Molar Refractivity: 91.6632 cm^3
• Polarizability: 34.591442 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -1.63
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5