N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 437889
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H24N8O/c1-24(13-16-6-4-7-17(12-16)26-11-5-8-20-26)19(28)15-27-18(21-22-23-27)14-25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13-15H2,1H3
• InChIKey: SHESOIJOCALGGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19437511
• LogD (pH = 7.4): 0.66564786
• Log P: 0.70175683
• 摩尔折射率: 119.6198 cm^3
• 极化性: 40.64431 Å^3
• 极化表面积: 84.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.99
• 极化表面积: 84.97 Å^2