N-[(4-chlorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 382873
• 分子式: C20H25ClN4OS
• 平均质量: 404.9567
• 单一同位素质量: 404.14376012
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(Cl)cc1)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H25ClN4OS/c1-24-18-7-6-16(22-13-14-2-4-15(21)5-3-14)12-17(18)19(23-24)20(26)25-8-10-27-11-9-25/h2-5,16,22H,6-13H2,1H3
• InChIKey: KQWXXHLBFMUGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-chlorobenzyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20913717
• LogD (pH = 7.4): 1.0302025
• Log P: 2.929953
• 摩尔折射率: 123.854 cm^3
• 极化性: 42.751106 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4