1,3-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 647924
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1n(c(nn1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cc(nn2C)C)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C20H24N6OS/c1-5-9-26-18(12-21-19(27)17-11-15(3)24-25(17)4)22-23-20(26)28-13-16-8-6-7-14(2)10-16/h5-8,10-11H,1,9,12-13H2,2-4H3,(H,21,27)
• InChIKey: RYBNHLHNMPHWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]pyrazole-3-carboxamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6468716
• LogD (pH = 7.4): 2.6470191
• Log P: 2.647021
• 摩尔折射率: 126.5107 cm^3
• 极化性: 42.42571 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -7.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8