5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 699348
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C19H23N5O2/c1-23(12-15-6-4-5-9-26-15)19(25)17-10-14(21-22-17)11-24-13-20-16-7-2-3-8-18(16)24/h2-3,7-8,10,13,15H,4-6,9,11-12H2,1H3,(H,21,22)
• InChIKey: MWYIGYZUSALVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.509986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6937232
• LogD (pH = 7.4): 1.9698565
• Log P: 1.9788388
• 摩尔折射率: 99.3982 cm^3
• 极化性: 38.50087 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.08
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5