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

• ChemBase编号: 595309
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H27N5OS/c1-25(14-20-23-17-7-3-4-8-19(17)29-20)15-9-10-18-16(13-15)21(24-26(18)2)22(28)27-11-5-6-12-27/h3-4,7-8,15H,5-6,9-14H2,1-2H3
• InChIKey: IIVHWETWTYHXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethyl-3-(1-pyrrolidinylcarbonyl)-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): 0.5873839
• LogD (pH = 7.4): 2.3390281
• Log P: 2.9669874
• 摩尔折射率: 126.9225 cm^3
• 极化性: 44.95389 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: 2.17
• LOG S: -4.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4