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

• ChemBase编号: 553040
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1OC)OC)C(=O)N(C)C
• InChI: InChI=1S/C22H30N4O3/c1-6-12-26-18-11-10-16(13-17(18)20(24-26)22(27)25(2)3)23-14-15-8-7-9-19(28-4)21(15)29-5/h6-9,16,23H,1,10-14H2,2-5H3
• InChIKey: UAPDCUYHYZQOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-dimethoxyphenyl)methyl]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-dimethoxyphenyl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(2,3-dimethoxybenzyl)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): -0.5644519
• LogD (pH = 7.4): 1.0174006
• Log P: 2.380657
• 摩尔折射率: 125.7782 cm^3
• 极化性: 43.42265 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.88
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6