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

• ChemBase编号: 739549
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H28N4OS/c1-25(15-18-13-16-7-3-4-8-21(16)29-18)17-9-10-20-19(14-17)22(24-26(20)2)23(28)27-11-5-6-12-27/h3-4,7-8,13,17H,5-6,9-12,14-15H2,1-2H3
• InChIKey: RPFVAFQMGFCXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzothien-2-ylmethyl)-N,1-dimethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4036395
• LogD (pH = 7.4): 1.7613522
• Log P: 3.7620592
• 摩尔折射率: 129.649 cm^3
• 极化性: 45.824707 Å^3
• 极化表面积: 41.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.29
• 极化表面积: 41.37 Å^2