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

• ChemBase编号: 583673
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(CC1CC1)CCC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(CC1CC1)CCC
• InChI: InChI=1S/C23H29N5O2S/c1-5-10-27(13-17-6-7-17)22(29)19-12-25-28(21(19)14-30-4)23-24-9-8-20(26-23)18-11-15(2)31-16(18)3/h8-9,11-12,17H,5-7,10,13-14H2,1-4H3
• InChIKey: GRYVCTOWMONHGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6732554
• LogD (pH = 7.4): 4.6732574
• Log P: 4.6732574
• 摩尔折射率: 124.5436 cm^3
• 极化性: 47.460205 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.7
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6