3-cyclopropyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 779923
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2[nH]nc(c2)C2CC2)CC1
• InChI: InChI=1S/C17H23N5O/c1-11-7-12(2)22(21-11)10-17(5-6-17)9-18-16(23)15-8-14(19-20-15)13-3-4-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: FFEVLJSTRIIGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.716441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.308193
• LogD (pH = 7.4): 1.3092562
• Log P: 1.3113351
• 摩尔折射率: 100.1448 cm^3
• 极化性: 33.114376 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6