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

• ChemBase编号: 569351
• 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)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H24N8O/c1-15-20-8-11-26(15)17-7-3-2-6-16(17)12-21-19(28)14-27-18(22-23-24-27)13-25-9-4-5-10-25/h2-3,6-8,11H,4-5,9-10,12-14H2,1H3,(H,21,28)
• InChIKey: KABLAUKQYLLQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5692003
• LogD (pH = 7.4): 0.10878571
• Log P: 0.2784915
• 摩尔折射率: 128.7505 cm^3
• 极化性: 40.57749 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.63
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7