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

• ChemBase编号: 595307
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(sc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1scc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N5OS/c1-15-25-19(14-30-15)12-24-18-7-8-21-20(11-18)22(26-27(21)2)23(29)28-10-9-16-5-3-4-6-17(16)13-28/h3-6,14,18,24H,7-13H2,1-2H3
• InChIKey: BMWBERWXPINVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.74

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19601972
• LogD (pH = 7.4): 1.9264722
• Log P: 2.5924406
• 摩尔折射率: 130.7382 cm^3
• 极化性: 45.104378 Å^3
• 极化表面积: 63.05 Å^2