N-(isoquinolin-5-ylmethyl)-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 859989
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H23N7O/c1-24(12-16-6-4-5-15-11-20-8-7-17(15)16)19(27)14-26-18(21-22-23-26)13-25-9-2-3-10-25/h4-8,11H,2-3,9-10,12-14H2,1H3
• InChIKey: GLOMLMZGUUSXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-(5-isoquinolinylmethyl)-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.6179132
• LogD (pH = 7.4): 0.3500152
• Log P: 0.38774267
• Molar Refractivity: 115.5514 cm^3
• Polarizability: 40.16731 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.8
• LOG S: -0.65
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6