2-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 606571
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12nc(c3n[nH]c(c3)COC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COCc1[nH]nc(c1)c1[nH]c2c(n1)C(=O)NCC(C2)c1cccc(c1)OC
• InChI: InChI=1S/C19H21N5O3/c1-26-10-13-8-16(24-23-13)18-21-15-7-12(9-20-19(25)17(15)22-18)11-4-3-5-14(6-11)27-2/h3-6,8,12H,7,9-10H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: FLJGCLNDAFMXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[5-(methoxymethyl)-1H-pyrazol-3-yl]-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.123545
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4139256
• LogD (pH = 7.4): 1.3499365
• Log P: 1.4151813
• 摩尔折射率: 111.4494 cm^3
• 极化性: 38.28782 Å^3
• 极化表面积: 104.92 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: 3
• Log P: 1.61
• LOG S: -3.73
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 5