N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 416772
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1nn(cn1)CCCC(=O)NCc1cc2c3c([nH]c2cc1)CCCCC3
• Canonical SMILES: O=C(NCc1ccc2c(c1)c1CCCCCc1[nH]2)CCCn1cnnn1
• InChI: InChI=1S/C19H24N6O/c26-19(7-4-10-25-13-21-23-24-25)20-12-14-8-9-18-16(11-14)15-5-2-1-3-6-17(15)22-18/h8-9,11,13,22H,1-7,10,12H2,(H,20,26)
• InChIKey: XBAPNUGHJCNJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.526965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.257254
• LogD (pH = 7.4): 2.2572541
• Log P: 2.2572541
• 摩尔折射率: 113.6063 cm^3
• 极化性: 38.918095 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.02
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6