N-cyclopropyl-3-(5-methylthiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 675560
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C1CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N5OS/c1-11-5-8-18(26-11)16-9-17(21-20-16)19(25)24(14-6-7-14)10-15-12(2)22-23(4)13(15)3/h5,8-9,14H,6-7,10H2,1-4H3,(H,20,21)
• InChIKey: IPILIDBEURBAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-methylthiophen-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(5-methylthiophen-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(5-methyl-2-thienyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.95611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8981133
• LogD (pH = 7.4): 2.8887014
• Log P: 2.900337
• 摩尔折射率: 115.6735 cm^3
• 极化性: 39.676582 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5