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

• ChemBase编号: 356672
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1scc(n1)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N5OS/c1-4-25-17-8-7-15(23(3)12-18-21-14(2)13-27-18)11-16(17)19(22-25)20(26)24-9-5-6-10-24/h13,15H,4-12H2,1-3H3
• InChIKey: NINARUBBBSFWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-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): -0.10372629
• LogD (pH = 7.4): 1.5673071
• Log P: 1.9737325
• 摩尔折射率: 120.4003 cm^3
• 极化性: 41.054333 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.02
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4