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

• ChemBase编号: 645128
• 分子式: C20H27ClN4OS
• 平均质量: 406.97258
• 单一同位素质量: 406.15941018
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27ClN4OS/c1-2-9-25-17-7-5-14(22-13-15-6-8-18(21)27-15)12-16(17)19(23-25)20(26)24-10-3-4-11-24/h6,8,14,22H,2-5,7,9-13H2,1H3
• InChIKey: DLBISMVUCVWOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-propyl-3-(1-pyrrolidinylcarbonyl)-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): 0.9948755
• LogD (pH = 7.4): 2.5831342
• Log P: 3.9327996
• 摩尔折射率: 121.3573 cm^3
• 极化性: 42.107365 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4