N-[(3-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: 486401
• 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)NCc1cc(Cl)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H30ClN5O/c1-3-9-29-21-8-7-19(25-16-17-5-4-6-18(24)14-17)15-20(21)22(26-29)23(30)28-12-10-27(2)11-13-28/h3-6,14,19,25H,1,7-13,15-16H2,2H3
• InChIKey: GUUQSLWLYTVLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-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-[(3-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-(3-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): -1.1709967
• LogD (pH = 7.4): 1.2111384
• Log P: 3.1471639
• 摩尔折射率: 133.7067 cm^3
• 极化性: 46.568775 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: -4.37
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6