N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 834394
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H27N5OS/c1-13-20-14(12-26-13)11-22(2)15-6-7-17-16(10-15)18(21-23(17)3)19(25)24-8-4-5-9-24/h12,15H,4-11H2,1-3H3
• InChIKey: DBSBXRPHXLIHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.25716266
• LogD (pH = 7.4): 1.326575
• Log P: 1.6169245
• 摩尔折射率: 115.6517 cm^3
• 极化性: 39.21816 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4