1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 715346
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C25H27N5O3/c1-2-11-29(14-16-3-4-16)24(31)19-13-27-30(23(19)17-5-6-17)25-26-10-9-20(28-25)18-7-8-21-22(12-18)33-15-32-21/h7-10,12-13,16-17H,2-6,11,14-15H2,1H3
• InChIKey: OQOMFTAPUATCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(cyclopropylmethyl)-N-propylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0518727
• LogD (pH = 7.4): 4.05188
• Log P: 4.05188
• 摩尔折射率: 123.9906 cm^3
• 极化性: 48.086018 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.97
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6