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

• ChemBase编号: 837759
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(Cl)cccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1Cl)C(=O)N(C)C
• InChI: InChI=1S/C20H25ClN4O/c1-4-11-25-18-10-9-15(22-13-14-7-5-6-8-17(14)21)12-16(18)19(23-25)20(26)24(2)3/h4-8,15,22H,1,9-13H2,2-3H3
• InChIKey: HIRHUMJCISDBPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.375219
• LogD (pH = 7.4): 1.9745625
• Log P: 3.3000443
• 摩尔折射率: 117.6566 cm^3
• 极化性: 40.25041 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6