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

• ChemBase编号: 347752
• 分子式: C23H25ClN4OS
• 平均质量: 440.9888
• 单一同位素质量: 440.14376012
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4OS/c1-27-20-8-6-17(25-13-18-7-9-21(24)30-18)12-19(20)22(26-27)23(29)28-11-10-15-4-2-3-5-16(15)14-28/h2-5,7,9,17,25H,6,8,10-14H2,1H3
• InChIKey: KIOGQROEZABZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.51

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.473325
• LogD (pH = 7.4): 3.0608962
• Log P: 4.4120336
• 摩尔折射率: 132.4659 cm^3
• 极化性: 46.15222 Å^3
• 极化表面积: 50.16 Å^2