N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 719351
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H21N5O2/c1-22-9-5-7-16(22)13-10-14(20-19-13)18(24)23(2)11-15-12-6-3-4-8-17(12)25-21-15/h5,7,9-10H,3-4,6,8,11H2,1-2H3,(H,19,20)
• InChIKey: GQSILFTZNARUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.345457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1388266
• LogD (pH = 7.4): 2.1341224
• Log P: 2.1388986
• 摩尔折射率: 95.838 cm^3
• 极化性: 36.13123 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4