3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 694333
• 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)N(Cc1occc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-23(15-17-8-7-13-27-17)16-9-10-19-18(14-16)20(22-24(19)2)21(26)25-11-5-3-4-6-12-25/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
• InChIKey: IBXYLLBPNIFPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19666
• LogD (pH = 7.4): 1.5492013
• Log P: 2.702979
• 摩尔折射率: 118.1177 cm^3
• 极化性: 40.21196 Å^3
• 极化表面积: 54.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 54.51 Å^2