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

• ChemBase编号: 724631
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1cc(c(cc1)OC)OC)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(c(c1)OC)OC)C(=O)N(C)C
• InChI: InChI=1S/C23H32N4O3/c1-6-13-27-19-9-8-17(15-18(19)22(25-27)23(28)26(2)3)24-12-11-16-7-10-20(29-4)21(14-16)30-5/h6-7,10,14,17,24H,1,8-9,11-13,15H2,2-5H3
• InChIKey: RZMQGKMQXJHSOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53682256
• LogD (pH = 7.4): 0.32023472
• Log P: 2.6693182
• 摩尔折射率: 130.5332 cm^3
• 极化性: 45.18845 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.5
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7