1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 346496
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-3-24-18-7-6-16(22(2)13-15-8-11-26-14-15)12-17(18)19(21-24)20(25)23-9-4-5-10-23/h8,11,14,16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: RHEUWGGAMIOEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-(1-pyrrolidinylcarbonyl)-N-(3-thienylmethyl)-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: 0
• LogD (pH = 5.5): -0.21686302
• LogD (pH = 7.4): 1.4466866
• Log P: 2.890845
• 摩尔折射率: 118.3792 cm^3
• 极化性: 40.15574 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4