5-(azepan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 581966
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCCC1)C)Cc1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-23(15-17-8-7-13-27-17)21(26)20-18-14-16(9-10-19(18)24(2)22-20)25-11-5-3-4-6-12-25/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
• InChIKey: STRLQVKYJXJBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azepan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azepanyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56158066
• LogD (pH = 7.4): 0.9619198
• Log P: 2.702979
• 摩尔折射率: 118.1177 cm^3
• 极化性: 40.211906 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.4
• LOG S: -3.56
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4