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

• ChemBase编号: 859989
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6179132
• LogD (pH = 7.4): 0.3500152
• Log P: 0.38774267
• 摩尔折射率: 115.5514 cm^3
• 极化性: 40.16731 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.65
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6