N-[1-({[(5-tert-butyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide

• ChemBase编号: 440549
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N7O2/c1-19(2,3)16-8-13(24-25-16)9-21-17(27)12-26-11-14(10-22-26)23-18(28)15-6-4-5-7-20-15/h4-8,10-11H,9,12H2,1-3H3,(H,21,27)(H,23,28)(H,24,25)
• InChIKey: ICDCFCKBXQETPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(5-tert-butyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-({[(5-tert-butyl-1H-pyrazol-3-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]pyridine-2-carboxamide
• 别名: N-[1-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.621732
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1309335
• LogD (pH = 7.4): 1.1310676
• Log P: 1.1310717
• 摩尔折射率: 117.0907 cm^3
• 极化性: 39.308586 Å^3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.19
• LOG S: -4.66
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 7