N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 568272
• 分子式: C23H30ClN5O
• 平均质量: 427.9702
• 单一同位素质量: 427.21388829
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(Cl)cccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H30ClN5O/c1-3-10-29-21-9-8-18(25-16-17-6-4-5-7-20(17)24)15-19(21)22(26-29)23(30)28-13-11-27(2)12-14-28/h3-7,18,25H,1,8-16H2,2H3
• InChIKey: FNWAGYSOJYOVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-chlorobenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96510744
• LogD (pH = 7.4): 1.7491229
• Log P: 3.1471639
• 摩尔折射率: 133.7067 cm^3
• 极化性: 46.572723 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.13
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6