N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 421062
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C17H22N4OS/c1-10-9-18-21(11(2)12-7-8-12)15(10)20-16(22)17-19-13-5-3-4-6-14(13)23-17/h9,11-12H,3-8H2,1-2H3,(H,20,22)
• InChIKey: DOLMPUWMIPZZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.666619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.787747
• LogD (pH = 7.4): 3.7877796
• Log P: 3.7878027
• 摩尔折射率: 102.8323 cm^3
• 极化性: 34.212563 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4