N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 730951
• 分子式: C19H29ClN6O
• 平均质量: 392.92616
• 单一同位素质量: 392.20913726
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C19H29ClN6O/c1-13(2)11-18(27)22-17-5-8-21-26(17)15-6-9-25(10-7-15)12-16-14(3)23-24(4)19(16)20/h5,8,13,15H,6-7,9-12H2,1-4H3,(H,22,27)
• InChIKey: VSSQIYBNQUDOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.122226626
• LogD (pH = 7.4): 1.4798653
• Log P: 1.7897956
• 摩尔折射率: 131.2187 cm^3
• 极化性: 41.162754 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.49
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5