5-cyclopropyl-N-(1-methoxybutan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 529322
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC)CC
• InChI: InChI=1S/C23H27N5O3/c1-4-16(14-30-2)26-22(29)18-13-25-28(21(18)15-9-10-15)23-24-12-11-19(27-23)17-7-5-6-8-20(17)31-3/h5-8,11-13,15-16H,4,9-10,14H2,1-3H3,(H,26,29)
• InChIKey: RXXDLCJMTPYQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1-methoxybutan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1-methoxybutan-2-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(methoxymethyl)propyl]-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.567076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2795064
• LogD (pH = 7.4): 3.279513
• Log P: 3.2795134
• 摩尔折射率: 118.5619 cm^3
• 极化性: 45.881847 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6