3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole

• ChemBase编号: 557914
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H26N4O3/c1-26-18-7-2-3-8-19(18)27-14-15-12-17(22-21-15)20(25)24-11-5-10-23-9-4-6-16(23)13-24/h2-3,7-8,12,16H,4-6,9-11,13-14H2,1H3,(H,21,22)/t16-/m0/s1
• InChIKey: SSHQBTLRHNOYMX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole
• 别名: (9aS)-2-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.166642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6958953
• LogD (pH = 7.4): -0.34028617
• Log P: 1.310907
• 摩尔折射率: 103.7884 cm^3
• 极化性: 39.421043 Å^3
• 极化表面积: 70.69 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: 0.64
• LOG S: -2.45
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5