1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 737710
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H25N5O/c1-11(2)16-7-17(23(4)22-16)18(24)21-10-15-12(3)20-9-13-8-19-6-5-14(13)15/h7,9,11,19H,5-6,8,10H2,1-4H3,(H,21,24)
• InChIKey: ASCAPJFINCOKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Log P: 1.0067239
• 摩尔折射率: 106.2117 cm^3
• 极化性: 35.7205 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.709784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.022195
• LogD (pH = 7.4): -0.48987693

Provided by Chembridge

• Log P: 0.19
• LOG S: -1.76
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2