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

• ChemBase编号: 459451
• 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)NCc1cc(Cl)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H25ClN4OS/c1-24-18-6-5-16(22-13-14-3-2-4-15(21)11-14)12-17(18)19(23-24)20(26)25-7-9-27-10-8-25/h2-4,11,16,22H,5-10,12-13H2,1H3
• InChIKey: HDJVCYSUXNXYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3-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): -0.2016135
• LogD (pH = 7.4): 1.0628338
• Log P: 2.929953
• 摩尔折射率: 123.854 cm^3
• 极化性: 42.7517 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