N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 707739
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c12C(C(=O)N(Cc3cc(n[nH]3)c3sccc3)C)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C16H19N7OS/c1-22(10-11-9-13(18-17-11)14-6-4-8-25-14)16(24)12-5-2-3-7-23-15(12)19-20-21-23/h4,6,8-9,12H,2-3,5,7,10H2,1H3,(H,17,18)
• InChIKey: LDVWKYJULAYOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6843815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7258595
• LogD (pH = 7.4): 1.7258846
• Log P: 1.7258871
• 摩尔折射率: 107.8115 cm^3
• 极化性: 36.57069 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.16
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4