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

• ChemBase编号: 733489
• 分子式: C21H28ClN5OS
• 平均质量: 433.99792
• 单一同位素质量: 433.17030922
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H28ClN5OS/c1-3-8-27-18-6-4-15(23-14-16-5-7-19(22)29-16)13-17(18)20(24-27)21(28)26-11-9-25(2)10-12-26/h3,5,7,15,23H,1,4,6,8-14H2,2H3
• InChIKey: DONZSNWBKYCTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)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-[(5-chlorothiophen-2-yl)methyl]-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[(5-chloro-2-thienyl)methyl]-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): -0.8983748
• LogD (pH = 7.4): 1.8056008
• Log P: 3.226041
• 摩尔折射率: 129.7565 cm^3
• 极化性: 45.304417 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: 3.05
• LOG S: -4.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6