1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 750010
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-23-17-8-7-14(20-13-15-6-5-11-25-15)12-16(17)18(21-23)19(24)22-9-3-4-10-22/h5-6,11,14,20H,2-4,7-10,12-13H2,1H3
• InChIKey: PQFQUNBQDKREQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-N-(2-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: 1
• LogD (pH = 5.5): -0.42468962
• LogD (pH = 7.4): 1.0014406
• Log P: 2.6402364
• 摩尔折射率: 112.8686 cm^3
• 极化性: 38.320072 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.94
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4