N,1-dimethyl-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: 728318
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C24H29N5OS/c1-16-25-19(15-31-16)14-27(2)20-8-9-22-21(12-20)23(26-28(22)3)24(30)29-11-10-17-6-4-5-7-18(17)13-29/h4-7,15,20H,8-14H2,1-3H3
• InChIKey: YJMVSIKZSLQVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-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)-N,1-dimethyl-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)-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1014826
• LogD (pH = 7.4): 2.6851802
• Log P: 2.9754887
• 摩尔折射率: 136.0329 cm^3
• 极化性: 46.9436 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.09
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4