3-(azepane-1-carbonyl)-N,N,1-tris(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 549177
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC=C)CC=C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H34N4O/c1-4-13-25(14-5-2)19-11-12-21-20(18-19)22(24-27(21)15-6-3)23(28)26-16-9-7-8-10-17-26/h4-6,19H,1-3,7-18H2
• InChIKey: IATDCRMUJSDILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N,N,1-tris(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N,N,1-tris(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N,1-triallyl-3-(1-azepanylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4746205
• LogD (pH = 7.4): 3.248756
• Log P: 4.1120086
• 摩尔折射率: 128.6023 cm^3
• 极化性: 44.16174 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8