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

• ChemBase编号: 790295
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(cs1)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1csc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N5OS/c1-14-13-27-18(22-14)12-21-15-7-8-17-16(11-15)19(23-24(17)2)20(26)25-9-5-3-4-6-10-25/h13,15,21H,3-12H2,1-2H3
• InChIKey: VDBOOSWJWWHNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-N-[(4-methyl-1,3-thiazol-2-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: 1
• LogD (pH = 5.5): -0.16975594
• LogD (pH = 7.4): 1.5474685
• Log P: 2.123014
• 摩尔折射率: 119.559 cm^3
• 极化性: 41.05449 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.73
• LOG S: -4.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4