5-{[2-(1H-indol-3-yl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 567278
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C23H29N5O/c1-4-13-28-21-10-9-17(14-19(21)22(26-28)23(29)27(2)3)24-12-11-16-15-25-20-8-6-5-7-18(16)20/h4-8,15,17,24-25H,1,9-14H2,2-3H3
• InChIKey: IJBVIPLBFPMBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1H-indol-3-yl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(1H-indol-3-yl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-{[2-(1H-indol-3-yl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 17.167572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13593121
• LogD (pH = 7.4): 0.5612295
• Log P: 3.0834227
• 摩尔折射率: 128.6933 cm^3
• 极化性: 45.37061 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.29
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 7