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

• ChemBase编号: 746717
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H26N4OS/c1-21(12-14-7-10-25-13-14)15-5-6-17-16(11-15)18(20-22(17)2)19(24)23-8-3-4-9-23/h7,10,13,15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: CAYAQLZASVWSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,1-dimethyl-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): -0.575098
• LogD (pH = 7.4): 1.0875865
• Log P: 2.534037
• 摩尔折射率: 113.6306 cm^3
• 极化性: 38.317608 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.88
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4