N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 663059
• 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)N(Cc1ncsc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)Cc1cscn1
• InChI: InChI=1S/C23H27N5OS/c1-26(13-18-14-30-15-24-18)19-7-8-21-20(11-19)22(25-27(21)2)23(29)28-10-9-16-5-3-4-6-17(16)12-28/h3-6,14-15,19H,7-13H2,1-2H3
• InChIKey: WAFHXOBOUBRBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-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-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N,1-dimethyl-N-(1,3-thiazol-4-ylmethyl)-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): 1.1386391
• LogD (pH = 7.4): 2.635189
• Log P: 2.852424
• 摩尔折射率: 131.5922 cm^3
• 极化性: 45.18518 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: 2.42
• LOG S: -4.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4