N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 462533
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H29N5O/c1-16-11-17(2)29-23(25-16)14-22(26-29)24(30)27(3)20-9-6-10-28(15-20)21-12-18-7-4-5-8-19(18)13-21/h4-5,7-8,11,14,20-21H,6,9-10,12-13,15H2,1-3H3
• InChIKey: GWRVKXZXQJHUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34527925
• LogD (pH = 7.4): 2.0862238
• Log P: 3.2647457
• 摩尔折射率: 129.5923 cm^3
• 极化性: 44.836475 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3