N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 569516
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19-6-8-22-11-18(19)12-23-15)13-24-21(27)17-5-2-4-16(10-17)14-26-9-3-7-25-26/h2-5,7,9-10,12,22H,6,8,11,13-14H2,1H3,(H,24,27)
• InChIKey: AATPIGXVAZMKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8460455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5926629
• LogD (pH = 7.4): -0.06029867
• Log P: 1.4363035
• 摩尔折射率: 117.1539 cm^3
• 极化性: 39.857426 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.1
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5